7-cyclohexyl-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 751512
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)n(c1)C)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-14-16(8-9-18(22)25)19(26)23-13-11-21(15-23)10-5-12-24(20(21)27)17-6-3-2-4-7-17/h8-9,14,17H,2-7,10-13,15H2,1H3
• InChIKey: NTZRFPZARJQLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 摩尔折射率: 104.1839 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0671775
• LogD (pH = 7.4): 1.0671809
• Log P: 1.0671809

Provided by Chembridge

• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.76